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Information card for entry 4123254
Preview
| Coordinates | 4123254.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H20 N2 O3 |
|---|---|
| Calculated formula | C24 H20 N2 O3 |
| SMILES | c1(=O)c(c(c2c(cccc2n1C)c1c(cccn1)C)c1ccccc1)C(=O)OC |
| Title of publication | Rh-Catalyzed Decarbonylative Coupling with Alkynes via C-C Activation of Isatins. |
| Authors of publication | Zeng, Rong; Dong, Guangbin |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 4 |
| Pages of publication | 1408 - 1411 |
| a | 8.7932 ± 0.0019 Å |
| b | 14.204 ± 0.003 Å |
| c | 15.309 ± 0.003 Å |
| α | 90° |
| β | 94.193 ± 0.005° |
| γ | 90° |
| Cell volume | 1907 ± 0.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.08 |
| Residual factor for significantly intense reflections | 0.0531 |
| Weighted residual factors for significantly intense reflections | 0.112 |
| Weighted residual factors for all reflections included in the refinement | 0.1246 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4123254.cif |
| 179034 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/32. |
4123254.cif |
| 132878 | 2015-03-04 | cif/ Updating files of 4123252, 4123253, 4123254, 4123255 Original log message: Adding full bibliography for 4123252--4123255.cif. |
4123254.cif |
| 129833 | 2015-01-17 | cif/ Adding structures of 4123254 via cif-deposit CGI script. |
4123254.cif |
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Users of the data should acknowledge the original authors of the
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